CAS RN: 1365888-99-8
5-Ethynyl-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260101 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1365888-99-8
- Purity/Analytical Methods: >99.0%
1365888-99-8 / 5-ethynyl-1-(oxan-2-yl)indazole
Basic Information
CAS
1365888-99-8
Multi CAS
No
Molecular Formula
C14H14N2O
Molecular Weight
226.270000
Exact Mass
226.110613
SMILES
C#CC1=CC2=C(C=C1)N(N=C2)C3CCCCO3
InChI
InChI=1S/C14H14N2O/c1-2-11-6-7-13-12(9-11)10-15-16(13)14-5-3-4-8-17-14/h1,6-7,9-10,14H,3-5,8H2
InChIKey
MZPATBVOSBLBPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.51
TPSA
27.05
LogP / Solubility
WLOGP
2.72
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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